N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 680338
• Molecular Formular: C20H23ClFN3O
• Molecular Mass: 375.8675232
• Monoisotopic Mass: 375.15136827
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H23ClFN3O/c21-17-7-4-8-18(22)16(17)12-25(14-9-10-14)20(26)15-11-23-24-19(15)13-5-2-1-3-6-13/h4,7-8,11,13-14H,1-3,5-6,9-10,12H2,(H,23,24)
• InChIKey: MWLHHXCXNLVJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.151777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7569685
• LogD (pH = 7.4): 4.7570014
• Log P: 4.757079
• Molar Refractivity: 101.2559 cm^3
• Polarizability: 38.015335 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.82
• LOG S: -5.2
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5